MMsINC Database Search


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MMsINC code: MMs01630955

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C23H25NO4/c1-16-9-8-10-17(2)24(16)21(25)15-28-23(27)20-14-7-6-13-19(20)22(26)18-11-4-3-5-12-18/h3-7,11-14,16-17H,8-10,15H2,1-2H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.776 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.31457	SlogP: 3.8639	Reactive groups: 0

Topological Properties
Globularity: 0.0634847	Sterimol/B1: 3.91626	Sterimol/B2: 4.08919	Sterimol/B3: 4.45183
Sterimol/B4: 8.40575	Sterimol/L: 15.5106

Surface and Volume Properties
Accessible surface: 644.293	Positive charged surface: 404.495	Negative charged surface: 239.798	Volume: 369.75
Hydrophobic surface: 546.899	Hydrophilic surface: 97.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.